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CAS 26567-78-2 4-PHENYLAMINO-3-PENTEN-2-ONE 97 molecular structure lightbox
CAS RN: 26567-78-2

4-PHENYLAMINO-3-PENTEN-2-ONE 97

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS26567-78-2
  • Purity/Analytical Methods: >99.0%
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26567-78-2 / 4-anilinopent-3-en-2-one

Standard CAS: 26567-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26567-78-2
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
SMILES
CC(=CC(=O)C)NC1=CC=CC=C1
InChI
InChI=1S/C11H13NO/c1-9(8-10(2)13)12-11-6-4-3-5-7-11/h3-8,12H,1-2H3/b9-8-
InChIKey
JLTWHWBUKGOPLH-HJWRWDBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.5
TPSA
29.1

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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